8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C16H24N6O2 — CID 174454777

IUPAC8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILES[H]/N=C/CC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC=C(C)C
InChIInChI=1S/C16H24N6O2/c1-10(2)7-9-22-12-13(19-15(22)18-11(3)6-8-17)20(4)16(24)21(5)14(12)23/h7-8,11,17H,6,9H2,1-5H3,(H,18,19)/b17-8+
InChIKeyNYHUTTXABQDLNM-CAOOACKPSA-N
MW332.41 g/mol
LogP1.24
Rot. Bonds6

About 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione

8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 174454777) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID174454777
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILES[H]/N=C/CC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC=C(C)C
InChIInChI=1S/C16H24N6O2/c1-10(2)7-9-22-12-13(19-15(22)18-11(3)6-8-17)20(4)16(24)21(5)14(12)23/h7-8,11,17H,6,9H2,1-5H3,(H,18,19)/b17-8+
InChIKeyNYHUTTXABQDLNM-CAOOACKPSA-N
XLogP1.24
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione with MolForge

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Related Compounds

7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147
7-[(E)-3-chlorobut-2-enyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 6341383
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
CID 57498976
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 1084952
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
8-[1-aminopropan-2-yl(methyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499388
8-(2-amino-1-cyclopentylethyl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 66724456
tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate
CID 67041551
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
CID 152678385
8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499379

Frequently Asked Questions

What is the IUPAC name of 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 174454777) is 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is [H]/N=C/CC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC=C(C)C.
What is the InChIKey of 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is NYHUTTXABQDLNM-CAOOACKPSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-10(2)7-9-22-12-13(19-15(22)18-11(3)6-8-17)20(4)16(24)21(5)14(12)23/h7-8,11,17H,6,9H2,1-5H3,(H,18,19)/b17-8+.
What are the key properties of 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 332.41 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 174454777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).